OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of (+)-LYONIRESINOL


Physiochemical Properties
Molecular Weight 420.458 nRot 7
Heavy Atom Molecular Weight 392.234 nRig 17
Exact Molecular Weight 420.178 nRing 3
Solubility: LogS -4.139 nHRing 0
Solubility: LogP 1.237 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 61.8262
nHD 4 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.538
Synth 3.716
Natural Product Likeliness 1.693
NR-PPAR-gamma 0.903
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.033
HIA 0.049
CACO-2 -5.039
Distribution
MDCK 0.00000837
BBB 0.018
PPB 0.932678
VDSS 0.491
Metabolism
FU 0.101113
CYP1A2-inh 0.024
CYP1A2-sub 0.944
CYP2c19-inh 0.014
CYP2c19-sub 0.92
CYP2c9-inh 0.026
CYP2c9-sub 0.666
CYP2d6-inh 0.011
CYP2d6-sub 0.741
CYP3a4-inh 0.348
CYP3a4-sub 0.912
Excretion
CL 10.432
T12 0.754
Toxicity
hERG 0.077
Ames 0.032
ROA 0.106
SkinSen 0.424
Carcinogencity 0.016
EI 0.028
Respiratory 0.153
NR-Aromatase 0.818
Antiviral Prediction
Antiviral Yes
Prediction 0.675646
OSADHI

A database of all the medicinal plants having PAN India presence.
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